Chemical Components in the PDB

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LWH : Summary

Code

LWH

One-letter code

X

Molecule name

4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
OpenEye OEToolkits 1.6.1 4-(2H-pyrazol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

Formula

C21 H20 N6 O

Formal charge

0

Molecular weight

372.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(nc3c(c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O
SMILES CACTVS 3.352 Oc1ccc(cc1c2nc(N[CH]3CCNC3)c4ccccc4n2)c5[nH]ncc5
SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)NC5CCNC5
Canonical SMILES CACTVS 3.352 Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)N[C@H]5CCNC5

IUPAC InChI

InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1

IUPAC InChI key

DZNFGQDAMCNMLC-AWEZNQCLSA-N
LWH

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned